3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C29H27FN8O — CID 118572928

About 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 118572928) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 118572928
• Molecular Formula: C29H27FN8O
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.23
• IUPAC Name: 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: CC(c1cc2cccnn2c1-c1cccc(CN(C)C)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C29H27FN8O/c1-17(37-29-25(28(31)32-16-33-29)26(35-37)20-11-21(30)13-23(39)12-20)24-14-22-8-5-9-34-38(22)27(24)19-7-4-6-18(10-19)15-36(2)3/h4-14,16-17,39H,15H2,1-3H3,(H2,31,32,33)
• InChIKey: VPUKTBBMUVNISS-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The IUPAC name of 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 118572928) is 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

What is the SMILES notation for 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(c1cc2cccnn2c1-c1cccc(CN(C)C)c1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.

What is the InChIKey of 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The InChIKey is VPUKTBBMUVNISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O/c1-17(37-29-25(28(31)32-16-33-29)26(35-37)20-11-21(30)13-23(39)12-20)24-14-22-8-5-9-34-38(22)27(24)19-7-4-6-18(10-19)15-36(2)3/h4-14,16-17,39H,15H2,1-3H3,(H2,31,32,33).

What are the key properties of 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 522.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[1-[7-[3-[(dimethylamino)methyl]phenyl]pyrrolo[1,2-b]pyridazin-6-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 118572928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).